Showing metabocard for Enzyme N6-(dihydrolipoyl)lysine (MMDBc0031911)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-18 01:54:36 UTC
Update Date2025-11-05 17:12:58 UTC
Metabolite IDMMDBc0031911
Metabolite Identification
Common NameEnzyme N6-(dihydrolipoyl)lysine
DescriptionEnzyme N6-(dihydrolipoyl)lysine is a derivative of lysine and belongs to the class of lipoic acid metabolites. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and potential roles in metabolic pathways.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9ab79e5f58>


  Mrv0541 05161318262D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9ab79e5f58>

HMDB0060514
     RDKit          3D
trans-3-Chloro-2-propene-1-ol
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.2914    0.8465   -0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.4913   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.5197   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    0.5848   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    0.4178   -0.5601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    1.0578   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -0.9745    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -0.9848   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575   -1.4862   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    1.5497   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9ab79e5f58>


  Mrv0541 05161318262D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031911

> <DATABASE_NAME>
MIME

> <SMILES>
OC\C=C\Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+

> <INCHI_KEY>
HJGHXDNIPAWLLE-OWOJBTEDSA-N

> <FORMULA>
C3H5ClO

> <MOLECULAR_WEIGHT>
92.524

> <EXACT_MASS>
92.002892489

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.55456025253826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-chloroprop-2-en-1-ol

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.5298702816666665

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.57758243866936

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5461654413260213

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
22.2256

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-3-chloroallyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9ab79e5f58>

HMDB0060514
     RDKit          3D
trans-3-Chloro-2-propene-1-ol
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.2914    0.8465   -0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.4913   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.5197   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    0.5848   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    0.4178   -0.5601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    1.0578   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -0.9745    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -0.9848   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575   -1.4862   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    1.5497   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9ab79e5f58>

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -0.770  -1.334   0.000  0.00  0.00          Cl+0
HETATM    5  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
Download

3D PDB for #<Metabolite:0x00007f9ab79e5f58>

COMPND    HMDB0060514
HETATM    1  O1  UNL     1      -1.291   0.847  -0.228  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.898  -0.491  -0.230  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.570  -0.520  -0.345  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.312   0.585  -0.428  1.00  0.00           C  
HETATM    5 CL1  UNL     1       3.042   0.418  -0.560  1.00  0.00          CL  
HETATM    6  H1  UNL     1      -1.973   1.058  -0.901  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.281  -0.975   0.690  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.343  -0.985  -1.137  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.058  -1.486  -0.363  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.805   1.550  -0.409  1.00  0.00           H  
CONECT    1    2    6
CONECT    2    3    7    8
CONECT    3    4    4    9
CONECT    4    5   10
END
Download

SMILES for #<Metabolite:0x00007f9ab79e5f58>

OC\C=C\Cl
Download

INCHI for #<Metabolite:0x00007f9ab79e5f58>

InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+
Download
Synonyms
ValueSource
(e)-3-Chloro-2-propen-1-olChEBI
(e)-3-Chloroallyl alcoholChEBI
trans-3-Chloroallyl alcoholChEBI
3-Chloroallyl alcohol, (e)-isomerHMDB
3-Chloroallyl alcohol, (Z)-isomerHMDB
3-Chloro-2-propen-1-olHMDB
3-Chloroallyl alcoholHMDB
trans-3-chloro-2-Propene-1-olChEBI
Molecular FormulaC3H5ClO
Average Mass92.524
Monoisotopic Mass92.002892489
IUPAC Name(2E)-3-chloroprop-2-en-1-ol
Traditional Nametrans-3-chloroallyl alcohol
CAS Registry NumberNot Available
SMILES
OC\C=C\Cl
InChI Identifier
InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+
InChI KeyHJGHXDNIPAWLLE-OWOJBTEDSA-N